Assessing Cu2L2X4 dimeric moieties as ferromagnetic building blocks in double halide-bridged polymers (X = Cl<SUP>-</SUP>, Br<SUP>-</SUP> and L = benzamide). An experimental and computational study

作     者：Coetzee, Stefan Turnbull, Mark M. Landee, Christopher P. Novoa, Juan J. Deumal, Merce Vela, Sergi Rademeyer, Melanie 

作者机构：Univ Pretoria Dept Chem ZA-0002 Pretoria South Africa Clark Univ Carlson Sch Chem & Biochem 950 Main St Worcester MA 01610 USA Clark Univ Dept Phys 950 Main St Worcester MA 01610 USA Univ Barcelona Fac Quim Dept Ciencia Mat & Quim Fis Marti i Franques 1 Barcelona 08028 Spain Univ Barcelona Fac Quim IQTCUB Marti i Franques 1 Barcelona 08028 Spain Ecole Polytech Fed Lausanne Lab Computat Mol Design Route Cantonale CH-1015 Lausanne Switzerland 

出 版 物：《POLYHEDRON》 (多面体)

年 卷 期：2020年第185卷

页      面：114603-114603页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学] 

基　　金：University of Pretoria National Research Foundation [81614, 87659, 114959] SASOL MINECO, AEI/FEDER, UE projects [MAT2014-54025-P, CTQ2017-87773-P] Spanish Structures of Excellence Maria de Maeztu program [MDM-2017-0767] Catalan DURSI [2014GSR1422, 2017GSR348] University of Pretoria Postgraduate Study Abroad Program 

主　　题：Computational chemistry Halide-bridged polymers Magnetic properties Magneto-structural correlations Magnetic susceptibility 

摘      要：Two isostructural double halide-bridged polymers, consisting of stacked Cu2L2X4 dimers, with L = benzamide (BA) and X = Cl- in CuClBA and X = Br- in CuBrBA, were synthesised. The experimental magnetic data of both compounds were recorded and it was found that the chi(m) data fitted a 1D alternating FM/AFM model. A computational First-Principles Bottom-Up computational study was conducted to understand the micro- and bulk magnetic properties. It was determined that a strong ferromagnetic (FM) interaction occurs within the Cu(2)BA(2)X(4) dimer, with an anti-ferromagnetic (AFM) interaction diagonally connecting Cu(2)BA(2)X(4) dimeric moieties. For CuClBA, a 1D alternating FM/AFM chain topology was found, whereas CuBrBA shows additional competing interactions within the 1D alternating FM/AFM chain. Strikingly, the magnetic topology for both compounds is different than that expected from crystal packing analyses. Tuning the weaker competing interactions within the double halide-bridged chains might be a good strategy to extend the bulk FM character of the compound. (C) 2020 Elsevier Ltd. All rights reserved.